data_global _chemical_name_mineral 'Jankovicite' loop_ _publ_author_name 'Libowitzky E' 'Giester G' 'Tillmanns E' _journal_name_full 'European Journal of Mineralogy' _journal_volume 7 _journal_year 1995 _journal_page_first 479 _journal_page_last 487 _publ_section_title ; The crystal structure of jankovicite, Tl5Sb9(As,Sb)4S22 ; _database_code_amcsd 0006589 _chemical_formula_sum 'Tl2.5 Sb5.033 As1.467 S11' _cell_length_a 7.393 _cell_length_b 8.711 _cell_length_c 17.58 _cell_angle_alpha 103.81 _cell_angle_beta 91.81 _cell_angle_gamma 109.51 _cell_volume 1028.616 _exptl_crystal_density_diffrn 5.122 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Tl1 0.31200 0.25070 0.37680 1.00000 0.03690 Tl2 0.76210 0.35380 0.81180 1.00000 0.04790 Tl3 0.20850 0.06960 0.02660 0.50000 0.03810 Sb1 0.29860 0.07340 0.01770 0.50000 0.02590 Sb2 0.71110 0.22530 0.19070 1.00000 0.02470 Sb3 0.58610 0.20990 0.59030 1.00000 0.02390 Sb4 0.23790 0.17890 0.79540 1.00000 0.02730 Sb5 0.84060 0.20380 0.40620 1.00000 0.03260 As1 0.74230 0.44740 0.02620 0.80000 0.02610 Sb1 0.74230 0.44740 0.02620 0.20000 0.02610 As2 0.13210 0.32860 0.61230 0.66667 0.02530 Sb2 0.13210 0.32860 0.61230 0.33333 0.02530 S1 0.98920 0.14320 0.68900 1.00000 0.02580 S2 0.27530 0.03800 0.51130 1.00000 0.02340 S3 0.96850 0.10330 0.20180 1.00000 0.02710 S4 0.91570 0.31900 0.08570 1.00000 0.02500 S5 0.44590 0.42570 0.67380 1.00000 0.02410 S6 0.07380 0.27320 0.90870 1.00000 0.02820 S7 0.51120 0.59700 0.90380 1.00000 0.04480 S8 0.51050 0.06700 0.90870 1.00000 0.03860 S9 0.55920 0.03950 0.31130 1.00000 0.02470 S10 0.96810 0.45450 0.32100 1.00000 0.02420 S11 0.30070 0.61220 0.50720 1.00000 0.02410 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Tl1 0.02400 0.03380 0.04530 0.00470 0.00180 0.00460 Tl2 0.03360 0.05050 0.04620 0.00670 -0.00550 0.00080 Tl3 0.02890 0.03370 0.04400 0.00510 0.00110 0.00460 Sb1 0.01700 0.02800 0.02500 0.00200 -0.00160 0.00160 Sb2 0.02550 0.02370 0.02200 0.00660 0.00170 0.00410 Sb3 0.01920 0.02600 0.01980 0.00190 -0.00150 0.00280 Sb4 0.02690 0.02320 0.02590 0.00430 -0.00120 0.00260 Sb5 0.01850 0.04150 0.02880 0.00690 -0.00030 -0.00160 As1 0.02320 0.02250 0.02700 0.00350 -0.00070 0.00300 Sb1 0.02320 0.02250 0.02700 0.00350 -0.00070 0.00300 As2 0.02340 0.02180 0.02560 0.00420 -0.00100 0.00280 Sb2 0.02340 0.02180 0.02560 0.00420 -0.00100 0.00280 S1 0.01900 0.02800 0.02300 0.00030 -0.00300 0.00430 S2 0.01700 0.02400 0.02200 0.00180 -0.00200 0.00160 S3 0.02100 0.02200 0.03400 0.00390 0.00100 0.00530 S4 0.02300 0.02900 0.02100 0.00700 0.00200 0.00530 S5 0.01900 0.02300 0.02400 0.00260 0.00100 0.00100 S6 0.03300 0.02300 0.02300 0.00500 0.00100 0.00160 S7 0.03100 0.05000 0.05300 0.01300 0.01300 0.01400 S8 0.03500 0.03800 0.02400 -0.00800 -0.00400 0.00300 S9 0.02200 0.02700 0.01700 0.00200 0.00000 0.00150 S10 0.02200 0.02200 0.02200 0.00350 -0.00100 0.00070 S11 0.02300 0.02500 0.01800 0.00340 0.00300 0.00130